The Molecular Docking Studies of Benzimidazole Analogues as Novel Anti-Inflammatory Agents

Abstract

Introduction: The benzimidazole nucleus is an integral part of legion bioactive heterocyclic compounds that are of great interest due to their various biological and clinical properties. The primary goal of this research is to design (in-silico) novel benzimidazole chemical entities as anti-inflammatory and analgesic agents.
Material and Method: Molecular docking calculations were carried out to identify the interactions of designed benzimidazole analogues with COX-2 (PDB ID: 6COX). The docked complex conformations were studied in terms of binding energy, hydrogen bonding, and hydrophobic interactions. Molecular docking experiments were carried out at MGL Tools 1.5.7 software suite AutoDock 4.2.6.
Results And Discussion: The Bindings revealed that the four novel molecules had binding energy greater than Indomethacin (Standard molecule). 2-fluorophenyl derivative has a binding energy of -11.34 kcal/mol and binding interactions with amino acids; (vizALA:199, PHE:200, HIS:207, ASN:207, HIS:386, HIS:388, LEU:390, LEU391).It Identifies benzimidazole analogues as promising molecules for anti-inflammatory activities comparable with standard.